CID 52119

Ammonium, (p-benzoquinon-2,5-ylenebis(iminotrimethylene))bis(diethyl(o-methoxybenzyl)-, dichloride

Structural Information

Molecular Formula
C36H54N4O4
SMILES
CC[N+](CC)(CCCNC1=CC(=O)C(=CC1=O)NCCC[N+](CC)(CC)CC2=CC=CC=C2OC)CC3=CC=CC=C3OC
InChI
InChI=1S/C36H52N4O4/c1-7-39(8-2,27-29-17-11-13-19-35(29)43-5)23-15-21-37-31-25-34(42)32(26-33(31)41)38-22-16-24-40(9-3,10-4)28-30-18-12-14-20-36(30)44-6/h11-14,17-20,25-26H,7-10,15-16,21-24,27-28H2,1-6H3/p+2
InChIKey
FPMQWZQEXDWZBQ-UHFFFAOYSA-P
Compound name
3-[[4-[3-[diethyl-[(2-methoxyphenyl)methyl]azaniumyl]propylamino]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]propyl-diethyl-[(2-methoxyphenyl)methyl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

606.4145 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 607.42178 255.3
[M+Na]+ 629.40372 267.8
[M+NH4]+ 624.44832 261.1
[M+K]+ 645.37766 259.8
[M-H]- 605.40722 265.2
[M+Na-2H]- 627.38917 263.3
[M]+ 606.41395 260.6
[M]- 606.41505 260.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.